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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL259865
CHEMBL259865
Compound Name
ChEMBL Synonyms 2,4-Dinitrotoluene
Max Phase 0
Trade Names
Molecular Formula C7H6N2O4

Additional synonyms for CHEMBL259865 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
Standard InChI InChI=1S/C7H6N2O4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4H,1H3
Standard InChI Key RMBFBMJGBANMMK-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL259865

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
182.1 182.0328 2.1 2 91.63 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.08 2.08 1 13 0.52

Structural Alerts

There are 7 structural alerts for CHEMBL259865. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RMBFBMJGBANMMK-UHFFFAOYSA-N
PubChem SID: 144208982 SID: 144210811 SID: 17389585 SID: 26753101
Wikipedia 2,4-Dinitrotoluene

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL259865



ACToR 84029-42-5 121-14-2 1326-41-6
Brenda 204339
ChEBI 920
eMolecules 477518
EPA CompTox Dashboard DTXSID0020529
FDA SRS 6741D310ED
IBM Patent System 483045A3220FB03896F266C80991AD99 9DD75D5170A14A8A97F8279EE49641BC
KEGG Ligand C11006
Mcule MCULE-8221741719
MolPort MolPort-001-783-155
NMRShiftDB 20032780
PubChem 8461
PubChem: Thomson Pharma 15219710
Rhea 920
SureChEMBL SCHEMBL48806
ZINC ZINC000001532112

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/RMBFBMJGBANMMK-UHFFFAOYSA-N spacer
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